CID 52108194

2839138-78-0

Structural Information

Molecular Formula
C16H14N4O2
SMILES
CNC1=NC(=NC2=CC=CC=C21)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C16H14N4O2/c1-17-14-12-7-2-3-8-13(12)19-16(20-14)18-11-6-4-5-10(9-11)15(21)22/h2-9H,1H3,(H,21,22)(H2,17,18,19,20)
InChIKey
ATKIOCNKZKNVQS-UHFFFAOYSA-N
Compound name
3-[[4-(methylamino)quinazolin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

294.11166 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11894 167.3
[M+Na]+ 317.10088 181.0
[M+NH4]+ 312.14548 174.2
[M+K]+ 333.07482 174.2
[M-H]- 293.10438 171.5
[M+Na-2H]- 315.08633 175.6
[M]+ 294.11111 170.3
[M]- 294.11221 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.